Dear all, I would like to compute the singlet and triplet excited state energy for a closed-shell system using the Spin-Adapted Spin-Flip DFT approach. While the calculation of the singlet states goes smoothly, I am not able to get the triplets. By including the keyword “CIS_TRIPLETS = true” in the $rem section I always obtain the energy for singlet states, even if I write “CIS_SI…

Sorry if I’m being an idiot here and missed something obvious. I don’t see a search function in this forum. The upper-left menu allows for searching categories but not individual posts. Rather than asking users to scroll through all posts, we should allow searching, if it’s not here somewhere already. 1 post - 1 participant Read full topic